4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid

C13H17BrN2O2 — CID 141382896

IUPAC4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid
SMILESCc1ccc(Br)c(CN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H17BrN2O2/c1-10-2-3-12(14)11(8-10)9-15-4-6-16(7-5-15)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeyJTDGKNNNAHTDRX-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.55
Rot. Bonds2

About 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid

4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid (PubChem CID 141382896) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid
PubChem CID141382896
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid
SMILESCc1ccc(Br)c(CN2CCN(C(=O)O)CC2)c1
InChIInChI=1S/C13H17BrN2O2/c1-10-2-3-12(14)11(8-10)9-15-4-6-16(7-5-15)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeyJTDGKNNNAHTDRX-UHFFFAOYSA-N
XLogP2.55
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17367315
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
[4-[(2-bromo-5-hydroxyphenyl)methyl]piperazin-1-yl]-piperazin-1-ylmethanone
CID 166247242
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide
CID 167850936
5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220857
2-(2-bromo-5-methylphenyl)acetamide
CID 71440517
(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81117829
4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid
CID 130302962
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
(3,5-dimethoxyphenyl)-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]methanone
CID 110399171

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid (CID 141382896) is 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid is Cc1ccc(Br)c(CN2CCN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid?
The InChIKey is JTDGKNNNAHTDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-10-2-3-12(14)11(8-10)9-15-4-6-16(7-5-15)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid?
4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid has a molecular weight of 313.19 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methylphenyl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141382896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).